RefMet Compound Details

MW structure37587 (View MW Metabolite Database details)
RefMet nameOctanoyl-CoA
Alternative nameCoA 8:0
Systematic name{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
SMILESCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O
)OP(=O)(O)O)O
  Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionCoA 8:0 View other entries in RefMet with this sum composition
Exact mass893.219684 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC29H50N7O17P3SView other entries in RefMet with this formula
InChIInChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(
52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(
H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1
InChIKeyKQMZYOXOBSXMII-CECATXLMSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassFatty esters
Sub ClassAcyl CoAs
Pubchem CID445344
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Octanoyl-CoA

Rxn IDKEGG ReactionEnzyme
R03776 Octanoyl-CoA + NADP+ <=> trans-Oct-2-enoyl-CoA + NADPH + H+trans-Oct-2-enoyl-CoA reductase
R03777 Octanoyl-CoA + FAD <=> trans-Oct-2-enoyl-CoA + FADH2octanoyl-CoA:electron-transfer flavoprotein 2-oxidoreductase
R03778 Octanoyl-CoA + Acetyl-CoA <=> CoA + 3-Oxodecanoyl-CoAOctanoyl-CoA:acetyl-CoA C-acyltransferase

Table of KEGG human pathways containing Octanoyl-CoA

Pathway IDHuman Pathway# of reactions
hsa01212 Fatty acid metabolism 3
hsa00062 Fatty acid elongation 2
hsa00071 Fatty acid degradation 2
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